📚 Integrating Stereoelectronic Effects into Molecular Graphs: A Novel Approach for Enhanced Machine Learning Representations and Molecular Property Predictions
Nachrichtenbereich: 🔧 AI Nachrichten
🔗 Quelle: marktechpost.com
Traditional molecular representations, primarily focused on covalent bonds, have neglected crucial aspects like delocalization and non-covalent interactions. Existing machine learning models have utilized information-sparse representations, limiting their ability to capture molecular complexity. While computational chemistry has developed robust quantum-mechanical methods, their application in machine learning has been constrained by calculation challenges for complex systems. Graph-based […]
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